Combining multiple acquisition modes and computational data annotation for structural characterization in traditional Chinese medicine: Miao Nationality medicine Qijiao Shengbai Capsule as a case study.

Qijiao Shengbai Capsule (QSC) is a reputable Miao Nationality medicine used for treating leukopenia, but its chemical composition has not yet been elucidated. We herein present a strategy, by integrating multiple data acquisition, computational data annotation and processing methods to visualize and identify the complicated constituents in QSC based on ultra-high-performance liquid chromatography coupled with traveling wave ion mobility quadrupole time-of-flight mass spectrometry (UPLC-TWIMS-QTOF-MS). The multiple data acquisition modes, including data-independent mass spectrometry (MS), data-independent high-definition mass spectrometry (HDMS), and fast data-dependent acquisition (fast-DDA), in both positive and negative ion modes, were conducted on a Waters-SYNAPT G2-Si mass spectrometer with an ESI source.

A novel strategy integrating gas phase fractionation with staggered mass range and LC-MS/MS molecular network for comprehensive metabolites profiling of Gui Ling Ji in rats.

Metabolite detection from complex biological samples faces challenges due to interference from endogenous substrates and the inherent limitation of multiple subsequent tandem scanning rates of instruments. Here, a new integrated approach based on gas-phase fractionation with a staggered mass range (sGPF) and a liquid chromatography-tandem mass spectrometry (LC-MS/MS) molecular network was developed to accelerate the data processing of the targeted and untargeted constituents absorbed in rats after oral administration of the traditional Chinese medicine (TCM) prescription Gui Ling Ji (GLJ). Compared with three conventional acquisition methods, sGPF at 3, 5, and 7 mass fractions could enhance MS/MS coverage with an increased MS/MS triggering rate of 29.

Integrated metabolomics and network pharmacology to reveal the therapeutic mechanism of Dingkun Pill on polycystic ovary syndrome.

Ethnopharmacological Relevance: Dingkun Pill (DKP), a traditional Chinese medicine prescription, was modified from Bujing decoction and Xusijiangsheng pill by the imperial physician in the Qing dynasty (1700' s). It was believed to treat various gynecological diseases by nourishing qi and blood. Accumulating evidence indicates that it is effective in treating polycystic ovary syndrome (PCOS).

In vivo and in vitro metabolism study of traditional Chinese medicine formula Dingkun Dan in rats by using ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry.

Dingkun Dan (DKD), a reputable traditional Chinese medicine formula, has been used to treat gynecological diseases and showed significant clinical effects since ancient times. However, the application and development of DKD are seriously hampered by the unclear active substances. Structural characterization of compounds absorbed in vivo and their corresponding metabolites is significant for clarifying the pharmacodynamic material basis.

A sensitive ultra-fast liquid chromatography with tandem mass spectrometry method for simultaneous determination of ten constituents of Deng-Zhan-Xi-Xin injection in rat plasma and its application to a comparative pharmacokinetic study in sham and middle cerebral artery occlusion rats.

Deng-Zhan-Xi-Xin injection is widely used to treat cerebrovascular and cardiovascular diseases in clinical practice. A rapid and selective method based on ultra-fast liquid chromatography with tandem mass spectrometry was established and validated to simultaneously quantify chlorogenic acid, 1,3-O-dicaffeoylquinic acid, isochlorogenic acid A, neochlorogenic acid, erigeside I, cryptochlorogenic acid, apigenin-7-O-glucuronide, scutellarin, isochlorogenic acid B, and isochlorogenic acid C of Deng-Zhan-Xi-Xin injection in both sham and middle cerebral artery occlusion rats. This was the first quantitative analysis of these ten constituents in both sham and middle cerebral artery occlusion rats.

Systematic characterization of the chemical constituents in vitro and prototypes in vivo of Dingkun Dan using ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry combined with the UNIFI™ software.

Dingkun Dan (DKD), a famous traditional Chinese medicine, has been widely used in the treatment of irregular menstruation, leucorrhea abnormality, and postpartum gynecological diseases since Qing dynasty (1739). It comprises 30 flavors of Chinese medicinal materials, which results in its complex chemical composition. In this study, an integrative method was developed to rapidly characterize the chemical components of DKD using ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry combined with the UNIFI™ software.